(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C35H36N6O6 — CID 70272571

IUPAC(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](N)C(=O)O)cc1.[H]/N=C(\N)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C25H23N3O4.C10H13N3O2/c26-23(27)16-11-9-15(10-12-16)13-22(24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-12,21-22H,13-14H2,(H3,26,27)(H,28,31)(H,29,30);1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t22-;8-/m00/s1
InChIKeyTYEARRZPIWSCMT-WTEWVUKRSA-N
MW636.71 g/mol
LogP3.43
Rot. Bonds11

About (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 70272571) has the molecular formula C35H36N6O6 and a molecular weight of 636.71 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID70272571
Molecular FormulaC35H36N6O6
Molecular Weight636.71 g/mol
Exact Mass636.27
IUPAC Name(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C[C@H](N)C(=O)O)cc1.[H]/N=C(\N)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C25H23N3O4.C10H13N3O2/c26-23(27)16-11-9-15(10-12-16)13-22(24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-12,21-22H,13-14H2,(H3,26,27)(H,28,31)(H,29,30);1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t22-;8-/m00/s1
InChIKeyTYEARRZPIWSCMT-WTEWVUKRSA-N
XLogP3.43
TPSA238.69 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 53.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 175564084
CID 175564084
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 70272571) is (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is [H]/N=C(\N)c1ccc(C[C@H](N)C(=O)O)cc1.[H]/N=C(\N)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is TYEARRZPIWSCMT-WTEWVUKRSA-N. The full InChI is InChI=1S/C25H23N3O4.C10H13N3O2/c26-23(27)16-11-9-15(10-12-16)13-22(24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-12,21-22H,13-14H2,(H3,26,27)(H,28,31)(H,29,30);1-4,8H,5,11H2,(H3,12,13)(H,14,15)/t22-;8-/m00/s1.
What are the key properties of (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 636.71 g/mol, XLogP of 3.43, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70272571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).