(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine

C20H26N4O3 — CID 172846571

IUPAC(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
SMILESCC(C)CN.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C4H11N/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;1-4(2)3-5/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);4H,3,5H2,1-2H3/t13-;/m1./s1
InChIKeyXMSIWHQSSIDIRQ-BTQNPOSSSA-N
MW370.45 g/mol
LogP2.13
Rot. Bonds6

About (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine

(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine (PubChem CID 172846571) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
PubChem CID172846571
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
SMILESCC(C)CN.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C4H11N/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;1-4(2)3-5/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);4H,3,5H2,1-2H3/t13-;/m1./s1
InChIKeyXMSIWHQSSIDIRQ-BTQNPOSSSA-N
XLogP2.13
TPSA142.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.13
H-Bond Donors ≤ 55
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

4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172681665
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine
CID 172850169
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172773145
2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate
CID 11811639
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
2-[(3-ethoxybenzoyl)amino]-2-phenylacetic acid
CID 108801730
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
3-butan-2-ylbenzenecarboximidamide
CID 129164232
(2S)-2-[(4-hydroxy-3-methylbenzoyl)amino]-2-phenylacetic acid
CID 107675151
2-[(3-amino-4-chlorobenzoyl)amino]-2-phenylacetic acid
CID 61157313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine?
The IUPAC name of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine (CID 172846571) is (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine.
What is the SMILES notation for (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine?
The canonical SMILES for (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine is CC(C)CN.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine?
The InChIKey is XMSIWHQSSIDIRQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H15N3O3.C4H11N/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;1-4(2)3-5/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);4H,3,5H2,1-2H3/t13-;/m1./s1.
What are the key properties of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine?
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine has a molecular weight of 370.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine is sourced from PubChem (CID 172846571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).