(2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H26N4O4 — CID 67580502

IUPAC(2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1N/C(N)=N/C1CC1)C(=O)O
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)22-14(15(23)24)10-11-6-4-5-7-13(11)21-16(19)20-12-8-9-12/h4-7,12,14H,8-10H2,1-3H3,(H,22,25)(H,23,24)(H3,19,20,21)/t14-/m0/s1
InChIKeyZHQIWRNLCZWHGJ-AWEZNQCLSA-N
MW362.43 g/mol
LogP2.10
Rot. Bonds6

About (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67580502) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67580502
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1N/C(N)=N/C1CC1)C(=O)O
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)22-14(15(23)24)10-11-6-4-5-7-13(11)21-16(19)20-12-8-9-12/h4-7,12,14H,8-10H2,1-3H3,(H,22,25)(H,23,24)(H3,19,20,21)/t14-/m0/s1
InChIKeyZHQIWRNLCZWHGJ-AWEZNQCLSA-N
XLogP2.10
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67580502) is (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1N/C(N)=N/C1CC1)C(=O)O.
What is the InChIKey of (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZHQIWRNLCZWHGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)22-14(15(23)24)10-11-6-4-5-7-13(11)21-16(19)20-12-8-9-12/h4-7,12,14H,8-10H2,1-3H3,(H,22,25)(H,23,24)(H3,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(N'-cyclopropylcarbamimidoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67580502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).