(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid

C22H35N3O6 — CID 142647652

IUPAC(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid
SMILESCC(C)CCN(CCO)C(=O)N[C@@H](CCCCC(=O)NOCc1ccccc1)C(=O)O
InChIInChI=1S/C22H35N3O6/c1-17(2)12-13-25(14-15-26)22(30)23-19(21(28)29)10-6-7-11-20(27)24-31-16-18-8-4-3-5-9-18/h3-5,8-9,17,19,26H,6-7,10-16H2,1-2H3,(H,23,30)(H,24,27)(H,28,29)/t19-/m0/s1
InChIKeyUBOLWARWEPQURV-IBGZPJMESA-N
MW437.54 g/mol
LogP2.30
Rot. Bonds15

About (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid

(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid (PubChem CID 142647652) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid
PubChem CID142647652
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Name(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid
SMILESCC(C)CCN(CCO)C(=O)N[C@@H](CCCCC(=O)NOCc1ccccc1)C(=O)O
InChIInChI=1S/C22H35N3O6/c1-17(2)12-13-25(14-15-26)22(30)23-19(21(28)29)10-6-7-11-20(27)24-31-16-18-8-4-3-5-9-18/h3-5,8-9,17,19,26H,6-7,10-16H2,1-2H3,(H,23,30)(H,24,27)(H,28,29)/t19-/m0/s1
InChIKeyUBOLWARWEPQURV-IBGZPJMESA-N
XLogP2.30
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 91076699
(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59923443
8-amino-N-phenylmethoxydecanamide;hydrochloride
CID 174601541
N-phenylmethoxyhexanamide
CID 60717350
4-amino-N-phenylmethoxypentanamide
CID 64974762
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 22722710
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 23446440
7-amino-N-phenylmethoxyheptanamide
CID 59535540
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-amino-2-methyl-N-phenylmethoxypentanamide
CID 104685201
benzyl (2S)-2-[[2-hydroxyethyl-[2-(4-phenylphenyl)ethyl]carbamoyl]amino]propanoate
CID 90885461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid?
The IUPAC name of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid (CID 142647652) is (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid?
The canonical SMILES for (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid is CC(C)CCN(CCO)C(=O)N[C@@H](CCCCC(=O)NOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid?
The InChIKey is UBOLWARWEPQURV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O6/c1-17(2)12-13-25(14-15-26)22(30)23-19(21(28)29)10-6-7-11-20(27)24-31-16-18-8-4-3-5-9-18/h3-5,8-9,17,19,26H,6-7,10-16H2,1-2H3,(H,23,30)(H,24,27)(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid?
(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid has a molecular weight of 437.54 g/mol, XLogP of 2.30, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid is sourced from PubChem (CID 142647652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).