(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid

C22H24N2O6 — CID 18601751

IUPAC(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](COCc2ccccc2)C(=O)O)CCc2ccccc21
InChIInChI=1S/C22H24N2O6/c25-20(26)12-24-19-9-5-4-8-16(19)10-11-17(21(24)27)23-18(22(28)29)14-30-13-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChIKeyBSQTWZJZKHVTTN-ROUUACIJSA-N
MW412.44 g/mol
LogP1.68
Rot. Bonds9

About (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 18601751) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid
PubChem CID18601751
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](COCc2ccccc2)C(=O)O)CCc2ccccc21
InChIInChI=1S/C22H24N2O6/c25-20(26)12-24-19-9-5-4-8-16(19)10-11-17(21(24)27)23-18(22(28)29)14-30-13-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChIKeyBSQTWZJZKHVTTN-ROUUACIJSA-N
XLogP1.68
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(phenylamino)octan-2-ylcarbamate
CID 9931544
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid
CID 13339952
6-Amino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid ethyl ester
CID 13500748
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid ethyl ester
CID 13500752
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-methyl-pentanoic acid methyl ester
CID 13500793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid (CID 18601751) is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid is O=C(O)CN1C(=O)[C@@H](N[C@@H](COCc2ccccc2)C(=O)O)CCc2ccccc21.
What is the InChIKey of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is BSQTWZJZKHVTTN-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O6/c25-20(26)12-24-19-9-5-4-8-16(19)10-11-17(21(24)27)23-18(22(28)29)14-30-13-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 412.44 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 18601751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).