(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

C17H21ClN4O4 — CID 126498928

IUPAC(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](NC(=O)[C@H](CCC(N)=O)NCl)C(=O)O)c2ccccc21
InChIInChI=1S/C17H21ClN4O4/c1-22-9-10(11-4-2-3-5-14(11)22)8-13(17(25)26)20-16(24)12(21-18)6-7-15(19)23/h2-5,9,12-13,21H,6-8H2,1H3,(H2,19,23)(H,20,24)(H,25,26)/t12-,13+/m0/s1
InChIKeyJLGGKSBMDIRPQO-QWHCGFSZSA-N
MW380.83 g/mol
LogP0.67
Rot. Bonds9

About (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 126498928) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
PubChem CID126498928
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](NC(=O)[C@H](CCC(N)=O)NCl)C(=O)O)c2ccccc21
InChIInChI=1S/C17H21ClN4O4/c1-22-9-10(11-4-2-3-5-14(11)22)8-13(17(25)26)20-16(24)12(21-18)6-7-15(19)23/h2-5,9,12-13,21H,6-8H2,1H3,(H2,19,23)(H,20,24)(H,25,26)/t12-,13+/m0/s1
InChIKeyJLGGKSBMDIRPQO-QWHCGFSZSA-N
XLogP0.67
TPSA126.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498930
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
CID 164615812
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175709233

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (CID 126498928) is (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C[C@@H](NC(=O)[C@H](CCC(N)=O)NCl)C(=O)O)c2ccccc21.
What is the InChIKey of (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is JLGGKSBMDIRPQO-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-22-9-10(11-4-2-3-5-14(11)22)8-13(17(25)26)20-16(24)12(21-18)6-7-15(19)23/h2-5,9,12-13,21H,6-8H2,1H3,(H2,19,23)(H,20,24)(H,25,26)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 380.83 g/mol, XLogP of 0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 126498928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).