(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C16H21N3O4 — CID 141473656

IUPAC(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(N)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(22)19(17)13(14(20)21)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8,17H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyUDJIZWGDSPAUQT-ZDUSSCGKSA-N
MW319.36 g/mol
LogP2.27
Rot. Bonds4

About (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 141473656) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID141473656
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(N)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(22)19(17)13(14(20)21)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8,17H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyUDJIZWGDSPAUQT-ZDUSSCGKSA-N
XLogP2.27
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 69269461
(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
CID 174583493
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916666
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 141473656) is (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)OC(=O)N(N)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UDJIZWGDSPAUQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)23-15(22)19(17)13(14(20)21)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8,17H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 141473656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).